Victor Mendoza-Estrada - Academia.edu (original) (raw)

Drafts by Victor Mendoza-Estrada

Using first-principles calculations based on density functional theory within GGA formalism, we h... more Using first-principles calculations based on density functional theory within GGA formalism, we have studied the electronic structure and magnetic properties of (Ga,Co) codoped ZnO system. The effect of impurity distances on ferromagnetic and antiferromagnetic
ground state in Co0.056Zn0.944O has been studied. For the closest Co-Co distance, a ferromagnetic ground state with total magnetic moment of ~3.00μμ' per Co atom has been found. The electronic structure also displays a nearly halfmetallic order. Conversely, for the
farthest Co-Co distance an antiferromagnetic ground state was found for Co0.056Zn0.944O. When Zn2+ ions are replaced by Ga ions in Co0.056Zn0.944O, the new (Ga,Co) co-doped ZnO system is
more energetically stable. It has also been found that Ga-doping reduces the Co0.056Zn0.944O band gap due to the sp-d exchange interactions, which is in good agreement with the experimental data. Moreover, the Ga-doping changes the nearly halmetallic order of Co0.056Zn0.944O to metallic. Results also show that Ga0.029Co0.056Zn0.915O is still ferromagnetic with a total magnetic moment of ~3.00μμ' per Co atom. It was also found that the ferromagnetic ground state in (Ga,Co) co-doped ZnO vanishes as Ga concentration increases.

Papers by Victor Mendoza-Estrada

Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal struct... more Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young’s modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar o buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems.

For over 20 years, researchers have agreed that when pentacesiumtrihydrogen tetrasulfate hydrate ... more For over 20 years, researchers have agreed that when pentacesiumtrihydrogen tetrasulfate hydrate (Cs5H3(SO4)4·xH2O) is heated through 141 °C, the observed conductivity increase corresponds to a physical transformation: a first-order superprotonic phase transition. A careful high-temperature phase behavior examination of this acid salt was performed by means of simultaneous thermogravimetric and differential scanning calorimetry, conventional and modulated differential scanning calorimetry, and impedance spectroscopy. The results present evidence that this transformation is of chemical, instead of physical nature. The conductivity increase is an exclusive consequence of a partial thermal decomposition, where liquid water (dissolving part of the surface salt) and hygroscopic cesium pyrosulfate (Cs2S2O7), as decomposition products, behave like a polymer electrolyte membrane where the proton transport mechanism includes the vehicle type, using hydronium (H3O+) as a charge carrier. Additionally, it was found that the intermediate temperature transformation (so-called isostructural phase transition) at around 87 °C is also of chemical nature.

Using first-principles calculations based on density functional theory within GGA formalism, we h... more Using first-principles calculations based on density functional theory within GGA formalism, we have studied the electronic structure and magnetic properties of (Ga,Co) codoped ZnO system. The effect of impurity distances on ferromagnetic and antiferromagnetic
ground state in Co0.056Zn0.944O has been studied. For the closest Co-Co distance, a ferromagnetic ground state with total magnetic moment of ~3.00μμ' per Co atom has been found. The electronic structure also displays a nearly halfmetallic order. Conversely, for the
farthest Co-Co distance an antiferromagnetic ground state was found for Co0.056Zn0.944O. When Zn2+ ions are replaced by Ga ions in Co0.056Zn0.944O, the new (Ga,Co) co-doped ZnO system is
more energetically stable. It has also been found that Ga-doping reduces the Co0.056Zn0.944O band gap due to the sp-d exchange interactions, which is in good agreement with the experimental data. Moreover, the Ga-doping changes the nearly halmetallic order of Co0.056Zn0.944O to metallic. Results also show that Ga0.029Co0.056Zn0.915O is still ferromagnetic with a total magnetic moment of ~3.00μμ' per Co atom. It was also found that the ferromagnetic ground state in (Ga,Co) co-doped ZnO vanishes as Ga concentration increases.

Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal struct... more Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young’s modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar o buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems.

For over 20 years, researchers have agreed that when pentacesiumtrihydrogen tetrasulfate hydrate ... more For over 20 years, researchers have agreed that when pentacesiumtrihydrogen tetrasulfate hydrate (Cs5H3(SO4)4·xH2O) is heated through 141 °C, the observed conductivity increase corresponds to a physical transformation: a first-order superprotonic phase transition. A careful high-temperature phase behavior examination of this acid salt was performed by means of simultaneous thermogravimetric and differential scanning calorimetry, conventional and modulated differential scanning calorimetry, and impedance spectroscopy. The results present evidence that this transformation is of chemical, instead of physical nature. The conductivity increase is an exclusive consequence of a partial thermal decomposition, where liquid water (dissolving part of the surface salt) and hygroscopic cesium pyrosulfate (Cs2S2O7), as decomposition products, behave like a polymer electrolyte membrane where the proton transport mechanism includes the vehicle type, using hydronium (H3O+) as a charge carrier. Additionally, it was found that the intermediate temperature transformation (so-called isostructural phase transition) at around 87 °C is also of chemical nature.